5-[[(2-ethyl-1,3-benzothiazol-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C16H16N2O4S — CID 168538818

IUPAC5-[[(2-ethyl-1,3-benzothiazol-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCc1nc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2s1
InChIInChI=1S/C16H16N2O4S/c1-4-13-18-11-6-5-9(7-12(11)23-13)17-8-10-14(19)21-16(2,3)22-15(10)20/h5-8,17H,4H2,1-3H3
InChIKeyPGAAUKWRGBOHKP-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.99
Rot. Bonds3

About 5-[[(2-ethyl-1,3-benzothiazol-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[(2-ethyl-1,3-benzothiazol-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168538818) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 5-[[(2-ethyl-1,3-benzothiazol-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[(2-ethyl-1,3-benzothiazol-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168538818
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name5-[[(2-ethyl-1,3-benzothiazol-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCc1nc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2s1
InChIInChI=1S/C16H16N2O4S/c1-4-13-18-11-6-5-9(7-12(11)23-13)17-8-10-14(19)21-16(2,3)22-15(10)20/h5-8,17H,4H2,1-3H3
InChIKeyPGAAUKWRGBOHKP-UHFFFAOYSA-N
XLogP2.99
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione
CID 18525258
N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1,3-benzothiazol-2-yl]acetamide
CID 168539748
N-(2-ethyl-1,3-benzothiazol-6-yl)ethanesulfonamide
CID 30153017
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1-benzothiophene-2-carboxylic acid
CID 168541017
2,2-dimethyl-5-[[(2-methyl-1-propylbenzimidazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
CID 168537499
2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
CID 168537411
2-ethyl-6-methyl-1,3-benzothiazole
CID 22899424
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
CID 3236330
1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol
CID 168638641
2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 17138504
5-[[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541007
2,2-dimethyl-5-[(4-prop-2-enylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539788

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-ethyl-1,3-benzothiazol-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[(2-ethyl-1,3-benzothiazol-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168538818) is 5-[[(2-ethyl-1,3-benzothiazol-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[(2-ethyl-1,3-benzothiazol-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[(2-ethyl-1,3-benzothiazol-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCc1nc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2s1.
What is the InChIKey of 5-[[(2-ethyl-1,3-benzothiazol-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is PGAAUKWRGBOHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-4-13-18-11-6-5-9(7-12(11)23-13)17-8-10-14(19)21-16(2,3)22-15(10)20/h5-8,17H,4H2,1-3H3.
What are the key properties of 5-[[(2-ethyl-1,3-benzothiazol-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[(2-ethyl-1,3-benzothiazol-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 332.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-ethyl-1,3-benzothiazol-6-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168538818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).